[(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

C48H60ClF2N4O7PS — CID 123615669

About [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

[(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (PubChem CID 123615669) has the molecular formula C48H60ClF2N4O7PS and a molecular weight of 941.52 g/mol. Its IUPAC name is [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• PubChem CID: 123615669
• Molecular Formula: C48H60ClF2N4O7PS
• Molecular Weight: 941.52 g/mol
• Exact Mass: 940.36
• IUPAC Name: [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCCC(CC(=O)CC(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C48H60ClF2N4O7PS/c1-28(2)52-46-54-38(27-64-46)37-21-42(33-17-18-41(61-6)43(49)44(33)53-37)62-32-20-39-40(57)24-48(63(59,60)26-34-35(50)15-12-16-36(34)51)22-30(48)14-11-9-7-8-10-13-29(45(58)55(39)25-32)19-31(56)23-47(3,4)5/h12,15-18,21,27-30,32,39H,7-11,13-14,19-20,22-26H2,1-6H3,(H,52,54)(H,59,60)/t29?,30-,32-,39+,48-/m1/s1
• InChIKey: PWOVJIMEVIHHNH-NUDUYTKDSA-N
• XLogP: 11.41
• TPSA: 148.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.52
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (CID 123615669) is [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

What is the SMILES notation for [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCCC(CC(=O)CC(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.

What is the InChIKey of [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The InChIKey is PWOVJIMEVIHHNH-NUDUYTKDSA-N. The full InChI is InChI=1S/C48H60ClF2N4O7PS/c1-28(2)52-46-54-38(27-64-46)37-21-42(33-17-18-41(61-6)43(49)44(33)53-37)62-32-20-39-40(57)24-48(63(59,60)26-34-35(50)15-12-16-36(34)51)22-30(48)14-11-9-7-8-10-13-29(45(58)55(39)25-32)19-31(56)23-47(3,4)5/h12,15-18,21,27-30,32,39H,7-11,13-14,19-20,22-26H2,1-6H3,(H,52,54)(H,59,60)/t29?,30-,32-,39+,48-/m1/s1.

What are the key properties of [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

[(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid has a molecular weight of 941.52 g/mol, XLogP of 11.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 123615669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).